3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H29Cl2FN2O4S — CID 87679592

About 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 87679592) has the molecular formula C28H29Cl2FN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87679592
• Molecular Formula: C28H29Cl2FN2O4S
• Molecular Weight: 579.52 g/mol
• Exact Mass: 578.12
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCC(CCC)(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C28H29Cl2FN2O4S/c1-5-10-28(37-4,11-6-2)20-9-7-8-18(24(20)31)23-15-38-27(32-23)33-25(34)17-13-21(29)19(22(30)14-17)12-16(3)26(35)36/h7-9,12-15H,5-6,10-11H2,1-4H3,(H,35,36)(H,32,33,34)
• InChIKey: ILEYZBXJZHQBAJ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 87679592) is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCC(CCC)(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.

What is the InChIKey of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is ILEYZBXJZHQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O4S/c1-5-10-28(37-4,11-6-2)20-9-7-8-18(24(20)31)23-15-38-27(32-23)33-25(34)17-13-21(29)19(22(30)14-17)12-16(3)26(35)36/h7-9,12-15H,5-6,10-11H2,1-4H3,(H,35,36)(H,32,33,34).

What are the key properties of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 579.52 g/mol, XLogP of 8.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87679592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).